#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:19:38 +0300 (Fri, 05 May 2023) $
#$Revision: 283305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712145
loop_
_publ_author_name
'Meng, Lingyi'
'Deng, Yi-Fei'
'Holmes, Stephen M.'
'Zhang, Yuan-Zhu'
_publ_section_title
;
 Thermo- and photo-induced electron transfer in a series of
 [Fe₂Co₂] capsules.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1616
_journal_page_last               1622
_journal_paper_doi               10.1039/d2dt03328c
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'C94 H104 B2 Co2 Fe2 N30, 2(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O10'
_chemical_formula_weight         2250.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.157(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.745(3)
_cell_length_b                   14.6648(16)
_cell_length_c                   21.799(2)
_cell_measurement_reflns_used    54344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      4.706
_cell_volume                     6566.4(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54344
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.804
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_min         2.353
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1640 before and 0.1051 after correction. The Ratio of minimum to maximum transmission is 0.5830. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1263P)²+18.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7206
_reflns_number_total             11248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           100k1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_database_code               7712145
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.806
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C32, C31, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim Cl1 \\sim O4 \\sim O2 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O1 \\sim C48 \\sim N16 \\sim C50 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C29(H29), C40(H40), C38(H38), C28(H28), C11(H11), C6(H6),
 C26(H26), C36(H36), C47(H47), C19(H19), C43(H43), C23(H23), C46(H46), C30(H30),
  C48(H48), C20(H20)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C),
  C45(H45A,H45B,H45C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.41973(3) 0.68279(5) 0.53249(4) 0.0328(2) Uani 1 1 d . . . . .
Fe1 Fe 0.41958(4) 0.53777(5) 0.32309(4) 0.0342(2) Uani 1 1 d . . . . .
N2 N 0.5205(2) 0.4053(3) 0.4097(2) 0.0356(11) Uani 1 1 d . . . . .
N1 N 0.4273(2) 0.6284(3) 0.4519(2) 0.0312(10) Uani 1 1 d . . . . .
N8 N 0.3492(2) 0.6216(3) 0.2693(2) 0.0342(10) Uani 1 1 d . . . . .
N9 N 0.3535(2) 0.6523(3) 0.2111(2) 0.0387(11) Uani 1 1 d . . . . .
N4 N 0.4848(2) 0.6213(3) 0.3054(2) 0.0365(11) Uani 1 1 d . . . . .
N15 N 0.5079(2) 0.2305(3) 0.4703(2) 0.0373(11) Uani 1 1 d . . . . .
N6 N 0.4127(2) 0.4669(3) 0.2408(2) 0.0376(11) Uani 1 1 d . . . . .
N11 N 0.3444(2) 0.6002(3) 0.5309(2) 0.0376(11) Uani 1 1 d . . . . .
N14 N 0.6333(2) 0.2145(4) 0.5211(2) 0.0472(13) Uani 1 1 d . . . . .
N5 N 0.4732(2) 0.6505(3) 0.2421(2) 0.0450(12) Uani 1 1 d . . . . .
N7 N 0.4093(2) 0.5167(3) 0.1864(2) 0.0426(12) Uani 1 1 d . . . . .
N3 N 0.3217(3) 0.4101(4) 0.3551(3) 0.0496(13) Uani 1 1 d . . . . .
N10 N 0.3955(3) 0.7357(3) 0.6068(2) 0.0513(14) Uani 1 1 d . . . . .
C2 C 0.4840(3) 0.4570(4) 0.3751(3) 0.0324(12) Uani 1 1 d . . . . .
C1 C 0.4249(2) 0.5981(3) 0.4018(3) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.2661(3) 0.7160(4) 0.2224(3) 0.0386(14) Uani 1 1 d . . . . .
H16 H 0.2277 0.7512 0.2152 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2958(3) 0.6601(4) 0.2759(3) 0.0392(14) Uani 1 1 d . . . . .
C17 C 0.3029(3) 0.7101(4) 0.1825(3) 0.0417(14) Uani 1 1 d . . . . .
O1 O 0.5329(3) 0.9589(4) 0.6521(3) 0.0859(18) Uani 1 1 d . U . . .
C5 C 0.5426(3) 0.6589(4) 0.3405(3) 0.0444(15) Uani 1 1 d . . . . .
C37 C 0.4438(3) 0.2469(4) 0.4433(3) 0.0489(16) Uani 1 1 d . . . . .
H37 H 0.4296 0.2950 0.4127 0.059 Uiso 1 1 calc R . . . .
C29 C 0.3217(3) 0.5299(4) 0.4903(3) 0.0390(13) Uani 1 1 d . . . . .
H29 H 0.3377 0.5223 0.4549 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5274(3) 0.1620(4) 0.5121(3) 0.0426(14) Uani 1 1 d . . . . .
C10 C 0.4119(3) 0.3797(4) 0.2235(3) 0.0422(15) Uani 1 1 d . . . . .
C39 C 0.4185(3) 0.1246(4) 0.5043(4) 0.0570(18) Uani 1 1 d . . . . .
C25 C 0.3196(3) 0.6122(4) 0.5786(3) 0.0450(15) Uani 1 1 d . . . . .
C3 C 0.3573(3) 0.4588(4) 0.3400(3) 0.0376(13) Uani 1 1 d . . . . .
C14 C 0.2722(3) 0.6426(5) 0.3323(3) 0.0498(16) Uani 1 1 d . . . . .
H14A H 0.2639 0.5773 0.3349 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.2318 0.6766 0.3262 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.3054 0.6625 0.3725 0.075 Uiso 1 1 calc GR . . . .
C40 C 0.4835(3) 0.1078(4) 0.5303(3) 0.0542(17) Uani 1 1 d . . . . .
H40 H 0.4989 0.0596 0.5605 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5737(3) 0.6424(4) 0.4106(3) 0.0545(17) Uani 1 1 d . . . . .
H4A H 0.5443 0.6617 0.4339 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.6143 0.6773 0.4264 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.5833 0.5772 0.4182 0.082 Uiso 1 1 calc GR . . . .
C38 C 0.3983(3) 0.1949(5) 0.4594(3) 0.0529(17) Uani 1 1 d . . . . .
H38 H 0.3532 0.2073 0.4397 0.064 Uiso 1 1 calc R . . . .
C18 C 0.2926(3) 0.7532(4) 0.1184(3) 0.0545(17) Uani 1 1 d . . . . .
H18A H 0.3342 0.7763 0.1164 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.2617 0.8038 0.1124 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.2751 0.7079 0.0840 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.5984(3) 0.1513(4) 0.5401(3) 0.0491(16) Uani 1 1 d . . . . .
C28 C 0.2768(3) 0.4683(4) 0.4971(3) 0.0466(15) Uani 1 1 d . . . . .
H28 H 0.2619 0.4195 0.4672 0.056 Uiso 1 1 calc R . . . .
C11 C 0.4076(3) 0.3728(5) 0.1599(3) 0.0530(18) Uani 1 1 d . . . . .
H11 H 0.4052 0.3182 0.1357 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5661(4) 0.7115(5) 0.2995(4) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.6055 0.7453 0.3118 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4073(4) 0.4597(5) 0.1379(3) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.3447(4) 0.6948(4) 0.6185(3) 0.0524(17) Uani 1 1 d . . . . .
C27 C 0.2539(4) 0.4792(5) 0.5486(4) 0.0606(19) Uani 1 1 d . . . . .
C9 C 0.4141(3) 0.3015(4) 0.2685(3) 0.0571(19) Uani 1 1 d . . . . .
H9A H 0.4564 0.3005 0.3030 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.4077 0.2441 0.2442 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.3795 0.3087 0.2878 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.2748(4) 0.5534(5) 0.5900(3) 0.0609(19) Uani 1 1 d . . . . .
H26 H 0.2587 0.5634 0.6251 0.073 Uiso 1 1 calc R . . . .
N13 N 0.3173(4) 0.0910(5) 0.5185(4) 0.093(2) Uani 1 1 d . . . . .
C7 C 0.5223(4) 0.7052(6) 0.2387(4) 0.068(2) Uani 1 1 d . . . . .
C36 C 0.3733(4) 0.0685(6) 0.5306(5) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.3894 0.0161 0.5564 0.101 Uiso 1 1 calc R . . . .
C47 C 0.6980(3) 0.2084(5) 0.5423(3) 0.063(2) Uani 1 1 d . . . . .
H47 H 0.7223 0.2521 0.5276 0.075 Uiso 1 1 calc R . . . .
C19 C 0.4202(4) 0.8126(4) 0.6407(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.4560 0.8422 0.6333 0.084 Uiso 1 1 calc R . . . .
C43 C 0.6296(4) 0.0825(5) 0.5836(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.6041 0.0401 0.5980 0.080 Uiso 1 1 calc R . . . .
C44 C 0.6965(4) 0.0749(5) 0.6061(5) 0.081(3) Uani 1 1 d . . . . .
C23 C 0.3197(5) 0.7273(5) 0.6642(4) 0.077(2) Uani 1 1 d . . . . .
H23 H 0.2852 0.6952 0.6723 0.092 Uiso 1 1 calc R . . . .
C46 C 0.7311(4) 0.1413(6) 0.5846(4) 0.071(2) Uani 1 1 d . . . . .
H46 H 0.7774 0.1400 0.5991 0.085 Uiso 1 1 calc R . . . .
B1 B 0.4105(4) 0.6208(5) 0.1903(4) 0.0439(17) Uani 1 1 d . . . . .
H1 H 0.4074 0.6479 0.1473 0.053 Uiso 1 1 calc R . . . .
N12 N 0.1890(5) 0.3451(6) 0.5242(4) 0.109(3) Uani 1 1 d . . . . .
C13 C 0.4059(5) 0.4932(6) 0.0718(4) 0.090(3) Uani 1 1 d . . . . .
H13A H 0.3650 0.5256 0.0508 0.135 Uiso 1 1 calc GR . . . .
H13B H 0.4093 0.4411 0.0449 0.135 Uiso 1 1 calc GR . . . .
H13C H 0.4426 0.5347 0.0768 0.135 Uiso 1 1 calc GR . . . .
C30 C 0.2090(4) 0.4115(6) 0.5614(4) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.1953 0.4187 0.5982 0.096 Uiso 1 1 calc R . . . .
C48 C 0.5744(5) 0.9639(6) 0.7038(6) 0.118(4) Uani 1 1 d . U . . .
H48 H 0.5942 0.9085 0.7230 0.142 Uiso 1 1 calc R . . . .
C21 C 0.3438(7) 0.8068(6) 0.6992(4) 0.102(4) Uani 1 1 d . . . . .
N16 N 0.5951(4) 1.0395(5) 0.7365(5) 0.137(3) Uani 1 1 d . U . . .
C20 C 0.3947(6) 0.8490(6) 0.6857(4) 0.101(4) Uani 1 1 d . . . . .
H20 H 0.4123 0.9038 0.7076 0.122 Uiso 1 1 calc R . . . .
C32 C 0.1785(6) 0.1817(8) 0.5446(5) 0.121(3) Uani 1 1 d . U . . .
H32A H 0.1495 0.1346 0.5527 0.145 Uiso 1 1 calc R . . . .
H32B H 0.1839 0.1684 0.5021 0.145 Uiso 1 1 calc R . . . .
C31 C 0.1457(7) 0.2785(8) 0.5415(6) 0.130(4) Uani 1 1 d . U . . .
H31A H 0.1018 0.2788 0.5082 0.156 Uiso 1 1 calc R . . . .
H31B H 0.1413 0.2941 0.5841 0.156 Uiso 1 1 calc R . . . .
C8 C 0.5219(5) 0.7489(8) 0.1757(5) 0.110(4) Uani 1 1 d . . . . .
H8A H 0.5136 0.7022 0.1418 0.165 Uiso 1 1 calc GR . . . .
H8B H 0.5642 0.7776 0.1818 0.165 Uiso 1 1 calc GR . . . .
H8C H 0.4876 0.7953 0.1627 0.165 Uiso 1 1 calc GR . . . .
C33 C 0.2445(7) 0.1764(9) 0.5974(6) 0.137(4) Uani 1 1 d . U . . .
H33A H 0.2755 0.2158 0.5851 0.165 Uiso 1 1 calc R . . . .
H33B H 0.2404 0.2006 0.6383 0.165 Uiso 1 1 calc R . . . .
C35 C 0.2792(6) 0.0326(8) 0.5503(6) 0.113(4) Uani 1 1 d . U . . .
H35A H 0.3019 -0.0263 0.5635 0.136 Uiso 1 1 calc R . . . .
H35B H 0.2356 0.0197 0.5187 0.136 Uiso 1 1 calc R . . . .
C34 C 0.2719(7) 0.0801(10) 0.6094(7) 0.141(4) Uani 1 1 d . U . . .
H34A H 0.3151 0.0826 0.6436 0.169 Uiso 1 1 calc R . . . .
H34B H 0.2431 0.0428 0.6263 0.169 Uiso 1 1 calc R . . . .
C50 C 0.5690(6) 1.1287(7) 0.7132(7) 0.144(5) Uani 1 1 d . U . . .
H50A H 0.5342 1.1223 0.6714 0.216 Uiso 1 1 calc GR . . . .
H50B H 0.6038 1.1672 0.7078 0.216 Uiso 1 1 calc GR . . . .
H50C H 0.5515 1.1570 0.7447 0.216 Uiso 1 1 calc GR . . . .
C22 C 0.3172(8) 0.8427(8) 0.7496(6) 0.146(6) Uani 1 1 d . . . . .
H22A H 0.3391 0.8126 0.7912 0.219 Uiso 1 1 calc GR . . . .
H22B H 0.2704 0.8305 0.7363 0.219 Uiso 1 1 calc GR . . . .
H22C H 0.3248 0.9086 0.7543 0.219 Uiso 1 1 calc GR . . . .
C45 C 0.7315(5) 0.0010(7) 0.6514(6) 0.139(5) Uani 1 1 d . . . . .
H45A H 0.7478 0.0248 0.6958 0.208 Uiso 1 1 calc GR . . . .
H45B H 0.7683 -0.0206 0.6387 0.208 Uiso 1 1 calc GR . . . .
H45C H 0.7016 -0.0497 0.6494 0.208 Uiso 1 1 calc GR . . . .
C49 C 0.6439(7) 1.0389(10) 0.8036(9) 0.217(8) Uani 1 1 d . U . . .
H49A H 0.6420 0.9802 0.8244 0.325 Uiso 1 1 calc GR . . . .
H49B H 0.6339 1.0882 0.8292 0.325 Uiso 1 1 calc GR . . . .
H49C H 0.6876 1.0479 0.8010 0.325 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3286(3) 1.1027(4) 0.7969(3) 0.203(2) Uani 1 1 d . U . . .
O4 O 0.3781(8) 1.0620(8) 0.7686(7) 0.236(5) Uani 1 1 d . U . . .
O2 O 0.3206(7) 1.1990(8) 0.7822(8) 0.223(5) Uani 1 1 d . U . . .
O5 O 0.2621(8) 1.0569(8) 0.7734(7) 0.234(5) Uani 1 1 d . U . . .
O3 O 0.3641(9) 1.0919(12) 0.8690(8) 0.272(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 94.21(18) 3_666 . ?
N2 Co1 N15 94.27(18) 3_666 3_666 ?
N2 Co1 N11 88.79(18) 3_666 . ?
N2 Co1 N14 172.7(2) 3_666 3_666 ?
N2 Co1 N10 91.7(2) 3_666 . ?
N1 Co1 N15 86.29(18) . 3_666 ?
N1 Co1 N11 92.63(18) . . ?
N1 Co1 N14 89.11(19) . 3_666 ?
N1 Co1 N10 170.2(2) . . ?
N11 Co1 N15 176.82(18) . 3_666 ?
N14 Co1 N15 79.5(2) 3_666 3_666 ?
N14 Co1 N11 97.5(2) 3_666 . ?
N10 Co1 N15 101.0(2) . 3_666 ?
N10 Co1 N11 79.7(2) . . ?
N10 Co1 N14 85.9(2) . 3_666 ?
N8 Fe1 N6 88.64(18) . . ?
N4 Fe1 N8 88.00(18) . . ?
N4 Fe1 N6 89.70(19) . . ?
C2 Fe1 N8 178.1(2) . . ?
C2 Fe1 N4 93.7(2) . . ?
C2 Fe1 N6 92.0(2) . . ?
C2 Fe1 C3 86.4(2) . . ?
C1 Fe1 N8 92.9(2) . . ?
C1 Fe1 N4 92.9(2) . . ?
C1 Fe1 N6 177.0(2) . . ?
C1 Fe1 C2 86.4(2) . . ?
C1 Fe1 C3 86.9(2) . . ?
C3 Fe1 N8 91.8(2) . . ?
C3 Fe1 N4 179.7(2) . . ?
C3 Fe1 N6 90.5(2) . . ?
C2 N2 Co1 179.0(5) . 3_666 ?
C1 N1 Co1 173.0(4) . . ?
N9 N8 Fe1 117.9(3) . . ?
C15 N8 Fe1 135.6(4) . . ?
C15 N8 N9 106.5(4) . . ?
N8 N9 B1 118.8(4) . . ?
C17 N9 N8 109.6(5) . . ?
C17 N9 B1 131.5(5) . . ?
N5 N4 Fe1 118.1(3) . . ?
C5 N4 Fe1 136.3(4) . . ?
C5 N4 N5 105.6(5) . . ?
C37 N15 Co1 125.0(4) . 3_666 ?
C41 N15 Co1 114.5(4) . 3_666 ?
C41 N15 C37 119.2(5) . . ?
N7 N6 Fe1 117.1(3) . . ?
C10 N6 Fe1 136.9(4) . . ?
C10 N6 N7 106.0(5) . . ?
C29 N11 Co1 126.2(4) . . ?
C25 N11 Co1 116.0(4) . . ?
C25 N11 C29 117.5(5) . . ?
C42 N14 Co1 114.9(4) . 3_666 ?
C47 N14 Co1 126.0(5) . 3_666 ?
C47 N14 C42 119.0(6) . . ?
N4 N5 B1 118.4(5) . . ?
C7 N5 N4 110.3(5) . . ?
C7 N5 B1 131.2(6) . . ?
N6 N7 B1 119.2(5) . . ?
C12 N7 N6 109.2(5) . . ?
C12 N7 B1 131.5(6) . . ?
C24 N10 Co1 115.2(4) . . ?
C24 N10 C19 117.9(7) . . ?
C19 N10 Co1 126.5(6) . . ?
N2 C2 Fe1 174.7(5) . . ?
N1 C1 Fe1 174.6(4) . . ?
C17 C16 C15 106.7(5) . . ?
N8 C15 C16 109.7(5) . . ?
N8 C15 C14 123.8(5) . . ?
C16 C15 C14 126.5(6) . . ?
N9 C17 C18 123.0(6) . . ?
C16 C17 N9 107.5(5) . . ?
C16 C17 C18 129.5(5) . . ?
N4 C5 C4 122.9(5) . . ?
N4 C5 C6 109.2(6) . . ?
C6 C5 C4 127.8(6) . . ?
N15 C37 C38 121.0(6) . . ?
N11 C29 C28 123.6(6) . . ?
N15 C41 C40 122.0(6) . . ?
N15 C41 C42 114.9(5) . . ?
C40 C41 C42 123.0(6) . . ?
N6 C10 C11 110.4(6) . . ?
N6 C10 C9 123.7(6) . . ?
C11 C10 C9 125.9(6) . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 C36 117.0(7) . . ?
C38 C39 C36 124.7(7) . . ?
N11 C25 C24 113.6(6) . . ?
N11 C25 C26 123.2(6) . . ?
C26 C25 C24 123.1(6) . . ?
N3 C3 Fe1 175.1(5) . . ?
C39 C40 C41 119.6(6) . . ?
C37 C38 C39 120.1(6) . . ?
N14 C42 C41 114.8(5) . . ?
N14 C42 C43 120.7(6) . . ?
C43 C42 C41 124.6(6) . . ?
C29 C28 C27 118.1(6) . . ?
C12 C11 C10 106.3(6) . . ?
C7 C6 C5 107.4(6) . . ?
N7 C12 C11 108.1(6) . . ?
N7 C12 C13 122.4(7) . . ?
C11 C12 C13 129.5(7) . . ?
N10 C24 C25 114.6(6) . . ?
N10 C24 C23 121.8(7) . . ?
C23 C24 C25 123.6(7) . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 C30 120.8(6) . . ?
C26 C27 C30 119.7(7) . . ?
C25 C26 C27 118.0(6) . . ?
C36 N13 C35 114.3(9) . . ?
N5 C7 C6 107.5(6) . . ?
N5 C7 C8 122.0(7) . . ?
C6 C7 C8 130.5(7) . . ?
N13 C36 C39 119.9(9) . . ?
N14 C47 C46 122.7(8) . . ?
N10 C19 C20 121.7(9) . . ?
C44 C43 C42 121.3(8) . . ?
C43 C44 C46 116.4(7) . . ?
C43 C44 C45 122.9(9) . . ?
C46 C44 C45 120.7(8) . . ?
C24 C23 C21 121.4(9) . . ?
C47 C46 C44 119.9(7) . . ?
N9 B1 N7 108.5(5) . . ?
N5 B1 N9 108.2(5) . . ?
N5 B1 N7 108.8(5) . . ?
C30 N12 C31 117.5(8) . . ?
N12 C30 C27 120.7(7) . . ?
O1 C48 N16 125.7(9) . . ?
C23 C21 C22 121.9(11) . . ?
C20 C21 C23 116.1(9) . . ?
C20 C21 C22 121.9(10) . . ?
C48 N16 C50 123.0(9) . . ?
C48 N16 C49 122.1(9) . . ?
C50 N16 C49 114.7(9) . . ?
C21 C20 C19 121.0(8) . . ?
C33 C32 C31 112.3(9) . . ?
N12 C31 C32 106.5(9) . . ?
C34 C33 C32 113.4(10) . . ?
N13 C35 C34 110.8(9) . . ?
C35 C34 C33 115.1(12) . . ?
O2 Cl1 O4 109.9(8) . . ?
O2 Cl1 O5 108.9(10) . . ?
O2 Cl1 O3 108.4(9) . . ?
O5 Cl1 O4 114.1(7) . . ?
O3 Cl1 O4 101.0(11) . . ?
O3 Cl1 O5 114.2(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.968(5) 3_666 ?
Co1 N1 1.986(5) . ?
Co1 N15 2.040(5) 3_666 ?
Co1 N11 2.028(5) . ?
Co1 N14 2.019(5) 3_666 ?
Co1 N10 2.016(6) . ?
Fe1 N8 2.013(4) . ?
Fe1 N4 2.005(5) . ?
Fe1 N6 2.037(5) . ?
Fe1 C2 1.900(6) . ?
Fe1 C1 1.900(6) . ?
Fe1 C3 1.908(6) . ?
N2 Co1 1.968(5) 3_666 ?
N2 C2 1.175(7) . ?
N1 C1 1.163(7) . ?
N8 N9 1.376(6) . ?
N8 C15 1.341(7) . ?
N9 C17 1.366(7) . ?
N9 B1 1.524(9) . ?
N4 N5 1.387(7) . ?
N4 C5 1.354(7) . ?
N15 Co1 2.040(5) 3_666 ?
N15 C37 1.345(7) . ?
N15 C41 1.329(7) . ?
N6 N7 1.373(6) . ?
N6 C10 1.331(7) . ?
N11 C29 1.343(7) . ?
N11 C25 1.331(8) . ?
N14 Co1 2.019(5) 3_666 ?
N14 C42 1.346(8) . ?
N14 C47 1.333(8) . ?
N5 C7 1.356(9) . ?
N5 B1 1.521(9) . ?
N7 C12 1.338(8) . ?
N7 B1 1.529(8) . ?
N3 C3 1.176(7) . ?
N10 C24 1.354(9) . ?
N10 C19 1.358(8) . ?
C16 C15 1.398(8) . ?
C16 C17 1.363(9) . ?
C15 C14 1.502(9) . ?
C17 C18 1.482(8) . ?
O1 C48 1.192(11) . ?
C5 C4 1.475(9) . ?
C5 C6 1.399(9) . ?
C37 C38 1.383(9) . ?
C29 C28 1.374(8) . ?
C41 C40 1.395(9) . ?
C41 C42 1.471(9) . ?
C10 C11 1.363(9) . ?
C10 C9 1.500(9) . ?
C39 C40 1.362(10) . ?
C39 C38 1.390(10) . ?
C39 C36 1.529(12) . ?
C25 C24 1.485(9) . ?
C25 C26 1.385(9) . ?
C42 C43 1.398(9) . ?
C28 C27 1.378(9) . ?
C11 C12 1.362(10) . ?
C6 C7 1.357(11) . ?
C12 C13 1.513(10) . ?
C24 C23 1.369(10) . ?
C27 C26 1.392(9) . ?
C27 C30 1.481(10) . ?
N13 C36 1.205(11) . ?
N13 C35 1.509(12) . ?
C7 C8 1.514(10) . ?
C47 C46 1.379(10) . ?
C19 C20 1.383(13) . ?
C43 C44 1.380(11) . ?
C44 C46 1.403(12) . ?
C44 C45 1.495(11) . ?
C23 C21 1.397(11) . ?
N12 C30 1.250(10) . ?
N12 C31 1.489(11) . ?
C48 N16 1.315(12) . ?
C21 C20 1.382(15) . ?
C21 C22 1.493(14) . ?
N16 C50 1.450(12) . ?
N16 C49 1.498(15) . ?
C32 C31 1.580(17) . ?
C32 C33 1.518(18) . ?
C33 C34 1.521(18) . ?
C35 C34 1.519(15) . ?
Cl1 O4 1.529(12) . ?
Cl1 O2 1.447(13) . ?
Cl1 O5 1.521(14) . ?
Cl1 O3 1.515(16) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.704 0.500 827.1 246.8 DMF?
2 0.500 -0.603 0.000 827.1 246.8 DMF?
